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PDB Info pages Status search Chemie search: 36426 results BIRD

9ZU

9ZU
Name:	5-methyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-phenyl-2-(trifluoromethyl)quinazolin-4-one
Formula:	C23 H17 F3 N2 O4
SMILES:	Cc1c(ccc2N=C(N(C(=O)c12)c3ccccc3)C(F)(F)F)C(=O)C4=C(O)CCCC4=O
InChi:	InChI=1S/C23H17F3N2O4/c1-12-14(20(31)19-16(29)8-5-9-17(19)30)10-11-15-18(12)21(32)28(13-6-3-2-4-7-13)22(27-15)23(24,25)26/h2-4,6-7,10-11,29H,5,8-9H2,1H3
Definition date:	2022-03-14
Last modified:	2022-05-27
Release date:	2022-06-01
Identifier:	5-methyl-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-phenyl-2-(trifluoromethyl)quinazolin-4-one

A0M

A0M
Name:	ethyl 5-methyl-4-oxidanylidene-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-phenyl-quinazoline-2-carboxylate
Formula:	C25 H22 N2 O6
SMILES:	CCOC(=O)C1=Nc2ccc(c(C)c2C(=O)N1c3ccccc3)C(=O)C4=C(O)CCCC4=O
InChi:	InChI=1S/C25H22N2O6/c1-3-33-25(32)23-26-17-13-12-16(22(30)21-18(28)10-7-11-19(21)29)14(2)20(17)24(31)27(23)15-8-5-4-6-9-15/h4-6,8-9,12-13,28H,3,7,10-11H2,1-2H3
Definition date:	2022-03-14
Last modified:	2022-05-27
Release date:	2022-06-01
Identifier:	ethyl 5-methyl-4-oxidanylidene-6-(2-oxidanyl-6-oxidanylidene-cyclohexen-1-yl)carbonyl-3-phenyl-quinazoline-2-carboxylate

FKT

FKT
Name:	4^6,14-dimethyl-N-(3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl)-10-oxo-5-oxa-11,14-diaza-1(3,6)-imidazo[1,2-b]pyridazina-4(1,3)-benzenacyclo-tetradecaphan-2-yne-45-carboxamide
Formula:	C35 H33 F3 N8 O3
SMILES:	CN1CCNC(=O)CCCCOc2cc(C#Cc3cnc4C=CC1=Nn34)c(C)c(c2)C(=O)Nc5cc(cc(c5)C(F)(F)F)n6cnc(C)c6
InChi:	InChI=1S/C35H33F3N8O3/c1-22-20-45(21-41-22)28-16-25(35(36,37)38)15-26(17-28)42-34(48)30-18-29-14-24(23(30)2)7-8-27-19-40-31-9-10-32(43-46(27)31)44(3)12-11-39-33(47)6-4-5-13-49-29/h9-10,14-21H,4-6,11-13H2,1-3H3,(H,39,47)(H,42,48)
Definition date:	2022-04-28
Last modified:	2022-05-27
Release date:	2022-06-01

9FI

9FI
Name:	~{N}-[(2~{R})-1-[[(1~{R},3~{S})-3-(aminomethyl)cyclohexyl]methylamino]-3-(1~{H}-indol-3-yl)-1-oxidanylidene-propan-2-yl]spiro[indene-1,4'-piperidine]-1'-carboxamide
Formula:	C33 H41 N5 O2
SMILES:	NC[CH]1CCC[CH](CNC(=O)[CH](Cc2c[nH]c3ccccc23)NC(=O)N4CCC5(CC4)C=Cc6ccccc56)C1
InChi:	InChI=1S/C33H41N5O2/c34-20-23-6-5-7-24(18-23)21-36-31(39)30(19-26-22-35-29-11-4-2-9-27(26)29)37-32(40)38-16-14-33(15-17-38)13-12-25-8-1-3-10-28(25)33/h1-4,8-13,22-24,30,35H,5-7,14-21,34H2,(H,36,39)(H,37,40)/t23-,24+,30+/m0/s1
Definition date:	2022-01-14
Last modified:	2022-05-27
Release date:	2022-06-01
Identifier:	~{N}-[(2~{R})-1-[[(1~{R},3~{S})-3-(aminomethyl)cyclohexyl]methylamino]-3-(1~{H}-indol-3-yl)-1-oxidanylidene-propan-2-yl]spiro[indene-1,4'-piperidine]-1'-carboxamide

0GI

0GI
Name:	3-(3-hydroxy-3-oxopropyl)-5-(2-methylpropyl)-7-nitro-1H-indole-2-carboxylic acid
Formula:	C16 H18 N2 O6
SMILES:	CC(C)Cc1cc2c(CCC(O)=O)c([nH]c2c(c1)[N+]([O-])=O)C(O)=O
InChi:	InChI=1S/C16H18N2O6/c1-8(2)5-9-6-11-10(3-4-13(19)20)15(16(21)22)17-14(11)12(7-9)18(23)24/h6-8,17H,3-5H2,1-2H3,(H,19,20)(H,21,22)
Definition date:	2021-06-09
Last modified:	2022-05-27
Release date:	2022-06-01
Identifier:	3-(3-hydroxy-3-oxopropyl)-5-(2-methylpropyl)-7-nitro-1~{H}-indole-2-carboxylic acid

0H1

0H1
Name:	5-ethyl-7-nitro-3-[3-oxidanylidene-3-(thiophen-2-ylsulfonylamino)propyl]-1H-indole-2-carboxylic acid
Formula:	C18 H17 N3 O7 S2
SMILES:	CCc1cc2c(CCC(=O)N[S](=O)(=O)c3sccc3)c([nH]c2c(c1)[N+]([O-])=O)C(O)=O
InChi:	InChI=1S/C18H17N3O7S2/c1-2-10-8-12-11(17(18(23)24)19-16(12)13(9-10)21(25)26)5-6-14(22)20-30(27,28)15-4-3-7-29-15/h3-4,7-9,19H,2,5-6H2,1H3,(H,20,22)(H,23,24)
Definition date:	2021-06-09
Last modified:	2022-05-27
Release date:	2022-06-01
Identifier:	5-ethyl-7-nitro-3-[3-oxidanylidene-3-(thiophen-2-ylsulfonylamino)propyl]-1~{H}-indole-2-carboxylic acid

0KI

0KI
Name:	7-chloranyl-5-ethyl-3-(3-hydroxy-3-oxopropyl)-1H-indole-2-carboxylic acid
Formula:	C14 H14 Cl N O4
SMILES:	CCc1cc(Cl)c2[nH]c(C(O)=O)c(CCC(O)=O)c2c1
InChi:	InChI=1S/C14H14ClNO4/c1-2-7-5-9-8(3-4-11(17)18)13(14(19)20)16-12(9)10(15)6-7/h5-6,16H,2-4H2,1H3,(H,17,18)(H,19,20)
Definition date:	2021-06-10
Last modified:	2022-05-27
Release date:	2022-06-01
Identifier:	7-chloranyl-5-ethyl-3-(3-hydroxy-3-oxopropyl)-1~{H}-indole-2-carboxylic acid

0O0

0O0
Name:	6-(1,3-dimethyl-5-oxidanyl-pyrazol-4-yl)carbonyl-1,5-dimethyl-3-(2-methylphenyl)quinazoline-2,4-dione
Formula:	C23 H22 N4 O4
SMILES:	Cn1nc(C)c(c1O)C(=O)c2ccc3N(C)C(=O)N(C(=O)c3c2C)c4ccccc4C
InChi:	InChI=1S/C23H22N4O4/c1-12-8-6-7-9-16(12)27-22(30)18-13(2)15(10-11-17(18)25(4)23(27)31)20(28)19-14(3)24-26(5)21(19)29/h6-11,29H,1-5H3
Definition date:	2021-06-10
Last modified:	2022-05-27
Release date:	2022-06-01
Identifier:	6-(1,3-dimethyl-5-oxidanyl-pyrazol-4-yl)carbonyl-1,5-dimethyl-3-(2-methylphenyl)quinazoline-2,4-dione

E2H

E2H
Name:	6-chloranyl-~{N}-(1-methylcyclopropyl)-1,1-bis(oxidanylidene)-4~{H}-thieno[3,2-e][1,2,4]thiadiazin-3-amine
Formula:	C9 H10 Cl N3 O2 S2
SMILES:	CC1(CC1)NC2=N[S](=O)(=O)c3sc(Cl)cc3N2
InChi:	InChI=1S/C9H10ClN3O2S2/c1-9(2-3-9)12-8-11-5-4-6(10)16-7(5)17(14,15)13-8/h4H,2-3H2,1H3,(H2,11,12,13)
Definition date:	2022-04-17
Last modified:	2022-05-27
Release date:	2022-06-01
Identifier:	6-chloranyl-~{N}-(1-methylcyclopropyl)-1,1-bis(oxidanylidene)-4~{H}-thieno[3,2-e][1,2,4]thiadiazin-3-amine

LB3

LB3
Name:	(9R,10R,11S,12R,13R,14R)-4-amino-9-(3,4-difluorophenyl)-6,7,8,9,10,11,12,13-octahydro-10,13-epoxy[1,3]diazecino[1,2-e]purine-11,12-diol
Formula:	C18 H18 F2 N6 O3
SMILES:	Fc1ccc(cc1F)C1CCNc2nc3c(N)ncnc3n2C2OC1C(O)C2O
InChi:	InChI=1S/C18H18F2N6O3/c19-9-2-1-7(5-10(9)20)8-3-4-22-18-25-11-15(21)23-6-24-16(11)26(18)17-13(28)12(27)14(8)29-17/h1-2,5-6,8,12-14,17,27-28H,3-4H2,(H,22,25)(H2,21,23,24)/t8-,12+,13-,14-,17-/m1/s1
Definition date:	2022-03-01
Last modified:	2022-05-27
Release date:	2022-06-01
Identifier:	(9R,10R,11S,12R,13R,14R)-4-amino-9-(3,4-difluorophenyl)-6,7,8,9,10,11,12,13-octahydro-10,13-epoxy[1,3]diazecino[1,2-e]purine-11,12-diol

MMX

MMX
Name:	3-ethyl-3,4,5,6-tetrahydrocytidine 5'-(dihydrogen phosphate)
Formula:	C11 H22 N3 O8 P
SMILES:	O=P(O)(O)OCC1OC(N2CCC(N)N(CC)C2=O)C(O)C1O
InChi:	InChI=1S/C11H22N3O8P/c1-2-13-7(12)3-4-14(11(13)17)10-9(16)8(15)6(22-10)5-21-23(18,19)20/h6-10,15-16H,2-5,12H2,1H3,(H2,18,19,20)/t6-,7+,8-,9-,10-/m1/s1
Definition date:	2022-03-17
Last modified:	2022-05-27
Release date:	2022-06-01
Identifier:	3-ethyl-3,4,5,6-tetrahydrocytidine 5'-(dihydrogen phosphate)

HZS

HZS
Name:	(1R,3S)-5-methyl-2-[(1S)-2-naphthalen-1-yloxy-1-oxidanyl-ethyl]cyclohexane-1,3-diol
Formula:	C19 H24 O4
SMILES:	C[CH]1C[CH](O)[CH]([CH](O)COc2cccc3ccccc23)[CH](O)C1
InChi:	InChI=1S/C19H24O4/c1-12-9-15(20)19(16(21)10-12)17(22)11-23-18-8-4-6-13-5-2-3-7-14(13)18/h2-8,12,15-17,19-22H,9-11H2,1H3/t12-,15+,16-,17-,19-/m1/s1
Definition date:	2022-03-14
Last modified:	2022-05-27
Release date:	2022-06-01
Identifier:	(1~{R},3~{S})-5-methyl-2-[(1~{S})-2-naphthalen-1-yloxy-1-oxidanyl-ethyl]cyclohexane-1,3-diol

6BI

6BI
Name:	[(2~{R},3~{S},4~{R},5~{R})-5-[6-(ethylamino)purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate
Formula:	C18 H28 Cl N6 O8 P
SMILES:	O[CH]1[CH](O)[CH](O[CH]1CO[P](O)(O)=O)n2cnc3c(NCCCCCCNC(=O)CCl)ncnc23
InChi:	InChI=1S/C18H28ClN6O8P/c19-7-12(26)20-5-3-1-2-4-6-21-16-13-17(23-9-22-16)25(10-24-13)18-15(28)14(27)11(33-18)8-32-34(29,30)31/h9-11,14-15,18,27-28H,1-8H2,(H,20,26)(H,21,22,23)(H2,29,30,31)/t11-,14-,15-,18-/m1/s1
Definition date:	2021-07-26
Last modified:	2022-05-27
Release date:	2022-06-01
Identifier:	[(2~{R},3~{S},4~{R},5~{R})-5-[6-[6-(2-chloranylethanoylamino)hexylamino]purin-9-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate

MQ6

MQ6
Name:	Harringtonine
Formula:	C28 H37 N O9
SMILES:	O=C(OC)CC(O)(CCC(C)(C)O)C(=O)OC1C2c3cc4OCOc4cc3CCN3CCCC23C=C1OC
InChi:	InChI=1S/C28H37NO9/c1-26(2,32)8-9-28(33,15-22(30)35-4)25(31)38-24-21(34-3)14-27-7-5-10-29(27)11-6-17-12-19-20(37-16-36-19)13-18(17)23(24)27/h12-14,23-24,32-33H,5-11,15-16H2,1-4H3/t23-,24-,27+,28+/m1/s1
Synonyms:	(9R)-O~3~-[(2S)-2,5-dihydroxy-2-(2-methoxy-2-oxoethyl)-5-methylhexanoyl]cephalotaxine
Definition date:	2022-03-17
Last modified:	2022-05-27
Release date:	2022-06-01
Identifier:	(9R)-O~3~-[(2S)-2,5-dihydroxy-2-(2-methoxy-2-oxoethyl)-5-methylhexanoyl]cephalotaxine

OY3

OY3
Name:	(4Z)-4-({[(1E)-2-(3-bromophenyl)-1-carboxyethylidene]azaniumyl}methylidene)-2-methyl-5-[(phosphonooxy)methyl]-1,4-dihydropyridin-3-olate
Formula:	C17 H18 Br N2 O7 P
SMILES:	O=C(O)C(Cc1cccc(Br)c1)=[NH+]C=C1/C([O-])=C(C)NC=C1COP(=O)(O)O
InChi:	InChI=1S/C17H18BrN2O7P/c1-10-16(21)14(12(7-19-10)9-27-28(24,25)26)8-20-15(17(22)23)6-11-3-2-4-13(18)5-11/h2-5,7-8,19,21H,6,9H2,1H3,(H,22,23)(H2,24,25,26)/b14-8-,20-15+
Definition date:	2022-05-18
Last modified:	2022-05-27
Release date:	2022-06-01
Identifier:	(4Z)-4-({[(1E)-2-(3-bromophenyl)-1-carboxyethylidene]azaniumyl}methylidene)-2-methyl-5-[(phosphonooxy)methyl]-1,4-dihydropyridin-3-olate

AIY

AIY
Name:	(9bR)-2,6-diethanoyl-8,9b-dimethyl-3,7,9-tris(oxidanyl)dibenzofuran-1-one
Formula:	C18 H16 O7
SMILES:	CC(=O)C1=C(O)C=C2Oc3c(C(C)=O)c(O)c(C)c(O)c3[C]2(C)C1=O
InChi:	InChI=1S/C18H16O7/c1-6-14(22)12(8(3)20)16-13(15(6)23)18(4)10(25-16)5-9(21)11(7(2)19)17(18)24/h5,21-23H,1-4H3/t18-/m0/s1
Synonyms:	(+)-Usnic acid
Definition date:	2022-03-17
Last modified:	2022-05-27
Release date:	2022-06-01
Identifier:	(9~{b}~{R})-2,6-diethanoyl-8,9~{b}-dimethyl-3,7,9-tris(oxidanyl)dibenzofuran-1-one

05G

05G
Name:	6-hydroxy-5-[(E)-(2-methoxy-5-methyl-4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
Formula:	C18 H16 N2 O8 S2
SMILES:	Cc1cc(/N=N/c2c3ccc(cc3ccc2O)S(=O)(=O)O)c(cc1S(O)(=O)=O)OC
InChi:	InChI=1S/C18H16N2O8S2/c1-10-7-14(16(28-2)9-17(10)30(25,26)27)19-20-18-13-5-4-12(29(22,23)24)8-11(13)3-6-15(18)21/h3-9,21H,1-2H3,(H,22,23,24)(H,25,26,27)/b20-19+
Definition date:	2021-06-01
Last modified:	2022-05-27
Release date:	2022-06-01
Identifier:	6-hydroxy-5-[(E)-(2-methoxy-5-methyl-4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid

7UQ

7UQ
Name:	3-[3,5-bis(fluoranyl)-2-[(2-fluoranylpyridin-3-yl)methoxy]phenyl]propanal
Formula:	C15 H12 F3 N O2
SMILES:	Fc1cc(F)c(OCc2cccnc2F)c(CCC=O)c1
InChi:	InChI=1S/C15H12F3NO2/c16-12-7-10(4-2-6-20)14(13(17)8-12)21-9-11-3-1-5-19-15(11)18/h1,3,5-8H,2,4,9H2
Definition date:	2021-10-27
Last modified:	2022-05-27
Release date:	2022-06-01
Identifier:	3-[3,5-bis(fluoranyl)-2-[(2-fluoranylpyridin-3-yl)methoxy]phenyl]propanal

7UW

7UW
Name:	3-[3,5-bis(fluoranyl)-2-[(2-fluoranylpyridin-4-yl)methoxy]phenyl]propanal
Formula:	C15 H12 F3 N O2
SMILES:	Fc1cc(F)c(OCc2ccnc(F)c2)c(CCC=O)c1
InChi:	InChI=1S/C15H12F3NO2/c16-12-7-11(2-1-5-20)15(13(17)8-12)21-9-10-3-4-19-14(18)6-10/h3-8H,1-2,9H2
Definition date:	2021-10-27
Last modified:	2022-05-27
Release date:	2022-06-01
Identifier:	3-[3,5-bis(fluoranyl)-2-[(2-fluoranylpyridin-4-yl)methoxy]phenyl]propanal

JEL

JEL
Name:	N-[[3-(1,3-benzodioxol-5-yloxy)phenyl]methyl]-9H-pyrido[3,4-b]indol-3-amine
Formula:	C25 H19 N3 O3
SMILES:	C1Oc2ccc(Oc3cccc(CNc4cc5c([nH]c6ccccc56)cn4)c3)cc2O1
InChi:	InChI=1S/C25H19N3O3/c1-2-7-21-19(6-1)20-12-25(27-14-22(20)28-21)26-13-16-4-3-5-17(10-16)31-18-8-9-23-24(11-18)30-15-29-23/h1-12,14,28H,13,15H2,(H,26,27)
Definition date:	2021-05-27
Last modified:	2022-05-27
Release date:	2022-06-01
Identifier:	~{N}-[[3-(1,3-benzodioxol-5-yloxy)phenyl]methyl]-9~{H}-pyrido[3,4-b]indol-3-amine

PN9

PN9
Name:	(4Z)-4-({[(1E)-1-carboxy-3-(methylsulfanyl)propylidene]azaniumyl}methylidene)-2-methyl-5-[(phosphonooxy)methyl]-1,4-dihydropyridin-3-olate
Formula:	C13 H19 N2 O7 P S
SMILES:	O=C(O)C(CCSC)=[NH+]C=C1/C([O-])=C(C)NC=C1COP(=O)(O)O
InChi:	InChI=1S/C13H19N2O7PS/c1-8-12(16)10(6-15-11(13(17)18)3-4-24-2)9(5-14-8)7-22-23(19,20)21/h5-6,14,16H,3-4,7H2,1-2H3,(H,17,18)(H2,19,20,21)/b10-6-,15-11+
Synonyms:	PLP-Met adduct intermediate in zwitterionic form
Definition date:	2022-01-14
Last modified:	2022-05-27
Release date:	2022-06-01
Identifier:	(4Z)-4-({[(1E)-1-carboxy-3-(methylsulfanyl)propylidene]azaniumyl}methylidene)-2-methyl-5-[(phosphonooxy)methyl]-1,4-dihydropyridin-3-olate

49I

49I
Name:	2-benzamido-4-[(2~{R})-1,2,3,4-tetrahydronaphthalen-2-yl]thiophene-3-carboxylic acid
Formula:	C22 H19 N O3 S
SMILES:	OC(=O)c1c(NC(=O)c2ccccc2)scc1[CH]3CCc4ccccc4C3
InChi:	InChI=1S/C22H19NO3S/c24-20(15-7-2-1-3-8-15)23-21-19(22(25)26)18(13-27-21)17-11-10-14-6-4-5-9-16(14)12-17/h1-9,13,17H,10-12H2,(H,23,24)(H,25,26)/t17-/m1/s1
Definition date:	2021-06-30
Last modified:	2022-05-20
Release date:	2022-05-25
Identifier:	2-benzamido-4-[(2~{R})-1,2,3,4-tetrahydronaphthalen-2-yl]thiophene-3-carboxylic acid

A6F

A6F
Name:	methyl (2R,3S)-3-[(methanesulfonyl)amino]-2-({[(1s,4S)-4-phenylcyclohexyl]oxy}methyl)piperidine-1-carboxylate
Formula:	C21 H32 N2 O5 S
SMILES:	COC(=O)N1CCCC(NS(C)(=O)=O)C1COC1CCC(CC1)c1ccccc1
InChi:	InChI=1S/C21H32N2O5S/c1-27-21(24)23-14-6-9-19(22-29(2,25)26)20(23)15-28-18-12-10-17(11-13-18)16-7-4-3-5-8-16/h3-5,7-8,17-20,22H,6,9-15H2,1-2H3/t17-,18+,19-,20-/m0/s1
Definition date:	2021-11-08
Last modified:	2022-05-20
Release date:	2022-05-25
Identifier:	methyl (2R,3S)-3-[(methanesulfonyl)amino]-2-({[(1s,4S)-4-phenylcyclohexyl]oxy}methyl)piperidine-1-carboxylate

KWL

KWL
Name:	1-[4-(piperazin-1-yl)pyridin-3-yl]-N-[(quinoxalin-6-yl)methyl]methanamine
Formula:	C19 H22 N6
SMILES:	c1nccc(c1CNCc1cc2nccnc2cc1)N1CCNCC1
InChi:	InChI=1S/C19H22N6/c1-2-17-18(24-6-5-23-17)11-15(1)12-22-14-16-13-21-4-3-19(16)25-9-7-20-8-10-25/h1-6,11,13,20,22H,7-10,12,14H2
Definition date:	2022-02-17
Last modified:	2022-05-20
Release date:	2022-05-25
Identifier:	1-[4-(piperazin-1-yl)pyridin-3-yl]-N-[(quinoxalin-6-yl)methyl]methanamine

KXC

KXC
Name:	6-methylquinoxaline
Formula:	C13 H18 N4
SMILES:	CN(C)CCNCc1cc2nccnc2cc1
InChi:	InChI=1S/C13H18N4/c1-17(2)8-7-14-10-11-3-4-12-13(9-11)16-6-5-15-12/h3-6,9,14H,7-8,10H2,1-2H3
Definition date:	2022-02-17
Last modified:	2022-05-20
Release date:	2022-05-25
Identifier:	N~1~,N~1~-dimethyl-N~2~-[(quinoxalin-6-yl)methyl]ethane-1,2-diamine

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